A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing

In this study, Density Functional Theory calculations have been utilized for the platinum doped (4,0) single walled carbon nanotube (SWCNT) in order to investigate the use of the CO gas sensor at room temperature. Hybrid B3LYP method with 6-31G (d,p) basis set for C, O and H atoms and LanL2DZ basis set for Pt atom have been used in calculations. The structural and electronic properties have been detailed. The charge distributions obtained for...